Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change

Abstract

We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between 45 solutes across the periodic table and three oxygen interstitial sites are calculated with DFT. The interaction energies show distinct trends across the periodic table corresponding to both atomic radii and the period. Changes in diffusion barrier due to solutes are modeled with the kinetically resolved activation barrier approximation. Solute effects at infinite dilution are numerically calculated and show both accelerated and reduced oxygen diffusivity.